2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-4-methylphenol

• ChemBase编号: 530877
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc(C)ccc1O)C
• InChI: InChI=1S/C20H28N4O2/c1-15-6-7-18(25)17(13-15)20(26)24-9-4-5-16(14-24)19-21-8-10-23(19)12-11-22(2)3/h6-8,10,13,16,25H,4-5,9,11-12,14H2,1-3H3
• InChIKey: CWSSKMDEHQUNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-4-methylphenol
• IUPAC传统名: 2-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-4-methylphenol
• 别名: 2-[(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)carbonyl]-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.380858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6608727
• LogD (pH = 7.4): 1.2853938
• Log P: 1.9977332
• 摩尔折射率: 103.9054 cm^3
• 极化性: 39.228283 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.28
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5